ABINITIO STUDY ON THE ALOH/HALO SYSTEM

被引：17

作者：

HIROTA, F ^{[1
]}

TANIMOTO, M ^{[1
]}

TOKIWA, H ^{[1
]}

机构：

[1] SHIZUOKA INST SCI & TECHNOL, DEPT MAT SCI, FUKUROI 437, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)80087-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of the AlOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis sets are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163-degrees. The potential energy curve for H rearrangement from HAlO to AlOH is calculated along with the vibrational frequencies and intensities. The stabilization energy due to bending of the AlOH angle is small in comparison with the zero-point vibrational energy of the bending mode. The experimental average structure of AlOH is expected to be linear.

引用

页码：115 / 119

页数：5

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